Crystal structure of defect scheelite-type Nd2/3[WO4]
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ABSTRACT:
SUBMITTER: Knies B
PROVIDER: S-EPMC10993567 | biostudies-literature | 2024 Mar
REPOSITORIES: biostudies-literature
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Project description:The title compound sodium dysprosium(III) bis-[tungs-tate(VI)], NaDy(WO(4))(2), has been synthesized under high temperature solution growth (HTSG) conditions in air. The compound crystallizes with the scheelite structure and is composed of isolated WO(4) tetra-hedra ( symmetry) with one set of bond lengths and distorted [(Na/Dy)O(8)] dodeca-hedra ( symmetry; occupancy ratio Na:Dy = 1:1) with two sets of bond lengths.
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Project description:Mixed ionic electronic conducting ceramics Nd6-y WO12-δ (δ is the oxygen deficiency) provide excellent stability in harsh environments containing strongly reactive gases such as CO2, CO, H2, H2O or H2S. Due to this chemical stability, they are promising and cost-efficient candidate materials for gas separation, catalytic membrane reactors and protonic ceramic fuel cell technologies. As in La6-y WO12-δ, the ionic/electronic transport mechanism in Nd6-y WO12-δ is expected to be largely controlled by the crystal structure, the conclusive determination of which is still lacking. This work presents a crystallographic study of Nd5.8WO12-δ and molybdenum-substituted Nd5.7W0.75Mo0.25O12-δ prepared by the citrate complexation route. High-resolution synchrotron and neutron powder diffraction data were used in combined Rietveld refinements to unravel the crystal structure of Nd5.8WO12-δ and Nd5.7W0.75Mo0.25O12-δ. Both investigated samples crystallize in a defect fluorite crystal structure with space group Fm 3 m and doubled unit-cell parameter due to cation ordering. Mo replaces W at both Wyckoff sites 4a and 48h and is evenly distributed, in contrast with La6-y WO12-δ. X-ray absorption spectroscopy as a function of partial pressure pO2 in the near-edge regions excludes oxidation state changes of Nd (Nd3+) and W (W6+) in reducing conditions: the enhanced hydrogen permeation, i.e. ambipolar conduction, observed in Mo-substituted Nd6-y WO12-δ is therefore explained by the higher Mo reducibility and the creation of additional - disordered - oxygen vacancies.
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Project description:The title compound, dineodymium(III) tris-[tungstate(VI)], is a member of the Eu(2)(WO(4))(3) structure family and crystallizes isotypically with other rare earth tungstates and molybdates of this formula type. The structure is a derivative of the scheelite (CaWO(4)) structure and can be considered as an ordered defect variant with a threefold scheelite supercell and one rare earth (RE) site unoccupied. The Nd(3+) cations are coordinated by eight O atoms in form of a distorted bicapped trigonal prism. The two unique W cations are tetra-hedrally surrounded by O atoms. One WO(4) tetra-hedron has 2 symmetry and is relatively undistorted whereas the other tetra-hedron differs considerably from an ideal geometry. This is caused by an additional remote O atom at a distance of 2.149 (4) Å. The resulting WO(4 + 1) polyhedra form W(2)O(8) dimers through edge-sharing. Together with the WO(4) and NdO(8) units, the three-dimensional set-up is accomplished.
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Project description:In scheelite-type La(0.667)[MoO(4)], one crystallographically unique position with site symmetry -4.. and an occupancy of 2/3 is found for the La(3+) cation. The cation is surrounded by eight O atoms in the shape of a trigonal dodeca-hedron. The structure also contains one [MoO(4)](2-) anion (site symmetry -4..), which is surrounded by eight vertex-attached La(3+) cations. The polyhedra around the La(3+) cations are inter-connected via common edges, building up a three-dimensional network, in the tetra-hedral voids of which the Mo(6+) cations reside.
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Project description:K2Eu(PO4)(WO4) has been prepared via the high-temperature solution growth (HTSG) method using K2WO4-KPO3 molten salts as a self-flux and characterized by single-crystal X-ray diffraction analysis, IR and luminescence spectroscopy. The structure of this new compound features a 2D framework containing [EuPO6]4- layers, which are composed of zigzag chains of [EuO8]n interlinked by slightly distorted PO4 tetrahedra. Isolated WO4 tetrahedra are attached above and below these layers, leaving space for the K+ counter-cations. The photoluminescence (PL) characteristics (spectra, line intensity distribution and decay kinetics) confirm structural data concerning one distinct position for europium ions. The luminescence color coordinates suggest K2Eu(PO4)(WO4) as an efficient red phosphor for lighting applications.
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Project description:The selective hydrogenolysis of glycerol to 1,3-propanediol (1,3-PDO) with high added value is attraction but challenging. Pt-WOx-based catalysts have been extensively studied in the selective hydrogenolysis of glycerol. The catalyst support and the physicochemical state of WOx play important roles on this reaction. In this paper, Pt-WOx catalysts supported on TiO2 with different crystal forms were prepared and studied for their catalytic performance in hydrogenolysis of glycerol. It was observed that the catalytic performance of anatase-type (A-type) TiO2-supported catalyst (Pt/W/A-Ti) is much better than that of the rutile-type (R-type) TiO2 catalyst (Pt/W/R-Ti) due to its higher stability. Furthermore, the influence of W loading amount and state were thoroughly investigated for the Pt/W/A-Ti catalysts, and Pt/W/A-TiO2 with 5 wt% loading of WOx achieved the best catalytic performance (100% conversion of glycerol and 41% yield of 1,3-PDO under the optimal reaction conditions), owing to the suitable WOx domains and high dispersion of W species, as evidenced by XRD patterns and TEM images. Mechanism study by in-situ DRIFTS experiments indicated that glycerol was first converted to 3-hydroxypropanal and then converted to 1,3-PDO through subsequent reactions.
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Project description:Dielectric materials with high permittivity are strongly demanded for various technological applications. While polarization inherently exists in ferroelectric barium titanate (BaTiO3), its high permittivity can only be achieved by chemical and/or structural modification. Here, we report the room-temperature colossal permittivity (~760,000) obtained in xNd: BaTiO3 (x = 0.5 mol%) ceramics derived from the counterpart nanoparticles followed by conventional pressureless sintering process. Through the systematic analysis of chemical composition, crystalline structure and defect chemistry, the substitution mechanism involving the occupation of Nd3+ in Ba2+ -site associated with the generation of Ba vacancies and oxygen vacancies for charge compensation has been firstly demonstrated. The present study serves as a precedent and fundamental step toward further improvement of the permittivity of BaTiO3-based ceramics.
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Project description:Explorations of the A(1+)-RE(3+)-Mo(6+)-O(2-) (A(1+) is an alkali metal cation, RE(3+) is a rare-earth metal cation) quaternary systems prepared by the high-temperature solution growth method led to the title structure, sodium erbium bis-(molyb-date), NaEr(MoO(4))(2). It is isostructural to the scheelite structure (CaWO(4)) and is composed of [MoO(4)](2-) tetra-hedra with symmetry and [(Na/Er)O(8)](14-) polyhedra. The [(Na/Er)O(8)](14-) polyhedron is a distorted tetra-gonal anti-prism, also with symmetry, with statistically mixed Na/Er atoms at its centre. There are two sets of Na/Er-O bond lengths [2.420 (4) and 2.435 (3) Å], but just one set of Mo-O bond lengths [1.774 (4) Å].
| S-EPMC2979262 | biostudies-literature
Project description:WO3 is a 5d compound that undergoes several structural transitions in its bulk form. Its versatility is well-documented, with a wide range of applications, such as flexopiezoelectricity, electrochromism, gating-induced phase transitions, and its ability to improve the performance of Li-based batteries. The synthesis of WO3 thin films holds promise in stabilizing electronic phases for practical applications. However, despite its potential, the electronic structure of this material remains experimentally unexplored. Furthermore, its thermal instability limits its use in certain technological devices. Here, we employ tensile strain to stabilize WO3 thin films, which we call the pseudotetragonal phase, and investigate its electronic structure using a combination of photoelectron spectroscopy and density functional theory calculations. This study reveals the Fermiology of the system, notably identifying significant energy splittings between different orbital manifolds arising from atomic distortions. These splittings, along with the system's thermal stability, offer a potential avenue for controlling inter- and intraband scattering for electronic applications.
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Project description:In this study, crystalline SnO2-WO3 nanocomposite thin films were grown through radio-frequency cosputtering of metallic Sn and ceramic WO3 targets. The W content in the SnO2 matrix was varied from 5.4 at% to 12.3 at% by changing the WO3 sputtering power during thin-film growth. Structural analyses showed that increased WO3 phase content in the nanocomposite films reduced the degree of crystallization of the SnO2 matrix. Moreover, the size of the composite films' surface crystallites increased with WO3 phase content, and the large surface crystallites were composed of numerous nanograins. Addition of WO3 crystals to the SnO2 matrix to form a composite film improved its light harvesting ability. The SnO2-WO3 nanocomposite films exhibited improved photodegradation ability for Rhodamine B dyes compared with their individual constituents (i.e., SnO2 and WO3 thin films), which is attributable to the suitable type II band alignment between the SnO2 and WO3. Moreover, an optimal WO3 phase content (W content: 5.4 at%) in the SnO2 matrix substantially enhanced the ethanol gas-sensing response of the SnO2 thin film. This suggested that the heterojunctions at the SnO2/WO3 interface regions in the nanocomposite film considerably affected its ethanol gas-sensing behavior.
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